Bovine Metabolome Database: Showing structure for BMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)

88299
  -OEChem-09032120503D

24 24  0     0  0  0  0  0  0999 V2000
   -0.0788    2.1578   -0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -0.6768    0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.1716    1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.8055   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -1.5219    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.0377   -0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -2.5564   -0.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.1771   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -1.4077   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    1.0441   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -0.4742    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.9583    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.2104    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    0.4288   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -2.4658    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    0.3621   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    1.9462    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    2.9067   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    1.8632   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -2.5052   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -3.4512   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -0.3490   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    1.4096   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    0.3898    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88299

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.62
11 0.69
12 0.3
13 0.57
14 0.06
15 0.37
16 0.37
2 -0.57
20 0.4
21 0.4
3 -0.57
4 -0.42
5 -0.54
6 -0.54
7 -0.9
8 0.12
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_CONFORMER_ID>
000158EB00000002

> <PUBCHEM_MMFF94_ENERGY>
51.8561

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409450271620410501
10980938 120 18336266829009629596
11471102 22 18335152955179865291
12382932 28 18339075024946819024
124424 183 17749105552567412835
13140716 1 18337663235074268906
13380535 21 18265340693040816692
14251717 144 18411975841534896199
14325111 11 18411417353852035197
14897335 6 18269268135400303676
14993402 34 18412829087795026199
15775835 57 18272372018139569781
16945 1 18410849932911583278
18175812 5 17894633655955558031
193761 8 17977663443883152646
20201158 50 18114745928207661651
21501502 16 18194676188730484366
2334 1 18121776394602956534
2748010 2 18266457801097051862
528886 8 18411693283698984067
53812653 11 18412267216105457590
63268167 104 18341893021550965161
77492 1 17775560927808352845

> <PUBCHEM_SHAPE_MULTIPOLES>
250.58
5.25
2.07
0.8
2.32
0.31
0.19
-1.1
0.78
-0.94
-0.24
0.42
-0.04
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.469

> <PUBCHEM_SHAPE_VOLUME>
142.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)

Structure for BMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)